2,3-ditert-butyl-2-cyclohexylbutanedioic acid

C18H32O4 — CID 175057284

IUPAC2,3-ditert-butyl-2-cyclohexylbutanedioic acid
SMILESCC(C)(C)C(C(=O)O)C(C(=O)O)(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-16(2,3)13(14(19)20)18(15(21)22,17(4,5)6)12-10-8-7-9-11-12/h12-13H,7-11H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyLHIOOIJVTAIOBS-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds4

About 2,3-ditert-butyl-2-cyclohexylbutanedioic acid

2,3-ditert-butyl-2-cyclohexylbutanedioic acid (PubChem CID 175057284) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2,3-ditert-butyl-2-cyclohexylbutanedioic acid.

Molecular Properties

Compound Name2,3-ditert-butyl-2-cyclohexylbutanedioic acid
PubChem CID175057284
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2,3-ditert-butyl-2-cyclohexylbutanedioic acid
SMILESCC(C)(C)C(C(=O)O)C(C(=O)O)(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-16(2,3)13(14(19)20)18(15(21)22,17(4,5)6)12-10-8-7-9-11-12/h12-13H,7-11H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyLHIOOIJVTAIOBS-UHFFFAOYSA-N
XLogP4.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 126587376
2-cyclooctylpropan-2-ol
CID 27966
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CID 83699558
2-cyclooctyl-2-hydroxy-3-methylbutanoic acid
CID 79303151
3-cyclopentyl-3-hydroxy-2,2-dimethylbutanoic acid
CID 105452917
acetic acid;tert-butylcyclohexane
CID 69013500
(2S)-2-amino-2-cyclohexyl-2-cyclopentylacetic acid
CID 67022454
2-cyclohexylpropan-2-ol;methanamine
CID 155735582
2-amino-2-methylpropanoic acid;tert-butylcyclohexane;ethane
CID 162724890
2,3-dicyclohexylbutane-2,3-diol
CID 50741678
1-cyclooctylethane-1,1-diol
CID 22410754
(2S)-2-amino-2-cyclopentylpropanoic acid;hydrochloride
CID 66824792

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-2-cyclohexylbutanedioic acid?
The IUPAC name of 2,3-ditert-butyl-2-cyclohexylbutanedioic acid (CID 175057284) is 2,3-ditert-butyl-2-cyclohexylbutanedioic acid.
What is the SMILES notation for 2,3-ditert-butyl-2-cyclohexylbutanedioic acid?
The canonical SMILES for 2,3-ditert-butyl-2-cyclohexylbutanedioic acid is CC(C)(C)C(C(=O)O)C(C(=O)O)(C1CCCCC1)C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-2-cyclohexylbutanedioic acid?
The InChIKey is LHIOOIJVTAIOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-16(2,3)13(14(19)20)18(15(21)22,17(4,5)6)12-10-8-7-9-11-12/h12-13H,7-11H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 2,3-ditert-butyl-2-cyclohexylbutanedioic acid?
2,3-ditert-butyl-2-cyclohexylbutanedioic acid has a molecular weight of 312.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-2-cyclohexylbutanedioic acid is sourced from PubChem (CID 175057284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).